N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide

C20H27N3O2 — CID 95708521

IUPACN-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide
SMILESCc1c(CCNC(=O)C[C@@H]2COCCN2)c2cccc3c2n1CCC3
InChIInChI=1S/C20H27N3O2/c1-14-17(7-8-22-19(24)12-16-13-25-11-9-21-16)18-6-2-4-15-5-3-10-23(14)20(15)18/h2,4,6,16,21H,3,5,7-13H2,1H3,(H,22,24)/t16-/m1/s1
InChIKeyWUNMUCOKPPYMAN-MRXNPFEDSA-N
MW341.46 g/mol
LogP1.93
Rot. Bonds5

About N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide

N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide (PubChem CID 95708521) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide
PubChem CID95708521
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC NameN-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide
SMILESCc1c(CCNC(=O)C[C@@H]2COCCN2)c2cccc3c2n1CCC3
InChIInChI=1S/C20H27N3O2/c1-14-17(7-8-22-19(24)12-16-13-25-11-9-21-16)18-6-2-4-15-5-3-10-23(14)20(15)18/h2,4,6,16,21H,3,5,7-13H2,1H3,(H,22,24)/t16-/m1/s1
InChIKeyWUNMUCOKPPYMAN-MRXNPFEDSA-N
XLogP1.93
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide?
The IUPAC name of N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide (CID 95708521) is N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide.
What is the SMILES notation for N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide?
The canonical SMILES for N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide is Cc1c(CCNC(=O)C[C@@H]2COCCN2)c2cccc3c2n1CCC3.
What is the InChIKey of N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide?
The InChIKey is WUNMUCOKPPYMAN-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14-17(7-8-22-19(24)12-16-13-25-11-9-21-16)18-6-2-4-15-5-3-10-23(14)20(15)18/h2,4,6,16,21H,3,5,7-13H2,1H3,(H,22,24)/t16-/m1/s1.
What are the key properties of N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide?
N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide has a molecular weight of 341.46 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide is sourced from PubChem (CID 95708521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).